<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260041</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-8.76275"
                        y3="2.70939"
                        z3="-0.98548"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.3005"
                        y3="1.76095"
                        z3="-0.50693"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.06401"
                        y3="-0.45154"
                        z3="0.06698"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.97539"
                        y3="-1.88819"
                        z3="0.32941"/>
                  <atom elementType="N"
                        id="a5"
                        x3="9.04373"
                        y3="0.30646"
                        z3="0.25582"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.56293"
                        y3="0.14885"
                        z3="0.3038"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.31108"
                        y3="0.47165"
                        z3="-0.27158"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.61351"
                        y3="-0.31377"
                        z3="0.11272"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.66589"
                        y3="-1.70828"
                        z3="0.3482"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.86076"
                        y3="0.71586"
                        z3="-0.26608"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.82582"
                        y3="-0.81207"
                        z3="0.02424"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.98643"
                        y3="-0.04561"
                        z3="1.3415"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.87229"
                        y3="-0.44272"
                        z3="-1.07005"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.19297"
                        y3="1.53279"
                        z3="-0.57554"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.77329"
                        y3="-2.85788"
                        z3="0.67213"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-7.22894"
                        y3="-1.03125"
                        z3="0.01496"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.15907"
                        y3="-0.07771"
                        z3="0.20827"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.39933"
                        y3="0.07193"
                        z3="1.38854"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.51736"
                        y3="-0.33082"
                        z3="-1.01995"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.55563"
                        y3="1.29191"
                        z3="-0.57775"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-8.08275"
                        y3="0.01377"
                        z3="-0.28373"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.65387"
                        y3="0.11706"
                        z3="0.05858"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.87207"
                        y3="-0.38905"
                        z3="-0.09399"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.16538"
                        y3="-1.08513"
                        z3="-0.51636"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.71763"
                        y3="1.06227"
                        z3="0.54645"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.80013"
                        y3="-1.32791"
                        z3="-0.58279"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.35417"
                        y3="0.80575"
                        z3="0.47313"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.43394"
                        y3="-0.67894"
                        z3="-0.18962"/>
                  <atom elementType="C"
                        id="a29"
                        x3="9.97087"
                        y3="-0.46025"
                        z3="-0.61908"/>
                  <atom elementType="C"
                        id="a30"
                        x3="9.51908"
                        y3="1.69599"
                        z3="0.49258"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.58082"
                        y3="0.0855"
                        z3="2.24582"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.37573"
                        y3="-0.61525"
                        z3="-2.02139"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.7757"
                        y3="2.52105"
                        z3="-0.80203"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.18394"
                        y3="-2.67371"
                        z3="1.58467"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.06254"
                        y3="-3.06782"
                        z3="-0.1428"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.35692"
                        y3="-3.78116"
                        z3="0.8431"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.60704"
                        y3="-2.02905"
                        z3="0.24609"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.90577"
                        y3="0.29502"
                        z3="2.32891"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.10079"
                        y3="-0.41133"
                        z3="-1.93565"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-9.16448"
                        y3="-0.14435"
                        z3="-0.29341"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.85774"
                        y3="-1.83257"
                        z3="-0.89622"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.05644"
                        y3="1.99325"
                        z3="0.99528"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.44718"
                        y3="-2.26136"
                        z3="-1.02351"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.63968"
                        y3="1.54142"
                        z3="0.85724"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.18537"
                        y3="-1.63281"
                        z3="-0.68901"/>
                  <atom elementType="H"
                        id="a46"
                        x3="11.00601"
                        y3="-0.33235"
                        z3="-0.26106"/>
                  <atom elementType="H"
                        id="a47"
                        x3="9.92709"
                        y3="-0.15778"
                        z3="-1.67744"/>
                  <atom elementType="H"
                        id="a48"
                        x3="9.74093"
                        y3="-1.53879"
                        z3="-0.55205"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.97428"
                        y3="2.13483"
                        z3="1.34811"/>
                  <atom elementType="H"
                        id="a50"
                        x3="9.3937"
                        y3="2.35829"
                        z3="-0.37878"/>
                  <atom elementType="H"
                        id="a51"
                        x3="10.58618"
                        y3="1.67927"
                        z3="0.76954"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
               </bondArray>
               <formula concise="C24H21BrN4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">440.18699999999967</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H21BrN4O/c1-16-27-23-13-6-18(25)14-22(23)24(30)29(16)21-11-7-19(8-12-21)26-15-17-4-9-20(10-5-17)28(2)3/h4-15H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,29,30,26,27,21,18,19,24,25,12,13,16,14,28,9,23,20,17,22,8,7,11,10,1,6,4,5,3,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2,30.1/rA:51BrO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s4;s2s3s7;s4s7;s8;s8;s7;s9;s11;s6;s12s17;s13s17;s1s14;s16s20;s5;;s22;s22;s23s24;s23s25;s6s23;s5;s5;s12;s13;s14;s15;s15;s15;s16;s18;s19;s21;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7415.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000260041.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000260041</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">79 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 20 21 22 22 23 23 23 24 24 25 25 26 27 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">20 10 8 9 10 9 11 22 29 30 17 28 10 11 14 12 13 15 16 18 31 19 32 20 33 34 35 36 21 37 18 19 38 39 21 40 24 25 26 27 28 26 41 27 42 43 44 45 46 47 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.9059 1.21 1.4578 1.4215 1.4521 1.3219 1.4051 1.4165 1.4876 1.4875 1.4252 1.299 1.4707 1.4143 1.4128 1.4054 1.4018 1.4911 1.4202 1.3915 1.0901 1.395 1.0901 1.3838 1.0964 1.1018 1.1015 1.1056 1.3821 1.0918 1.4116 1.4087 1.0911 1.0888 1.4135 1.0933 1.4193 1.417 1.4077 1.4077 1.4702 1.3883 1.0873 1.3893 1.0876 1.0909 1.0951 1.105 1.1027 1.1016 1.1048 1.1051 1.1016 1.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">8 8 9 9 22 22 29 17 10 10 11 3 3 12 3 3 4 2 2 3 4 4 7 8 8 18 8 8 19 7 7 20 9 9 9 34 34 35 11 11 21 6 6 18 12 12 17 13 13 17 1 1 14 16 16 20 5 5 24 26 26 27 22 22 26 22 22 27 23 23 24 23 23 25 6 6 23 5 5 5 46 46 47 5 5 5 49 49 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">9 10 10 11 29 30 30 28 11 14 14 12 13 13 4 15 15 3 7 7 7 16 16 18 31 31 19 32 32 20 33 33 34 35 36 35 36 36 21 37 37 18 19 19 17 38 38 17 39 39 14 21 21 20 40 40 24 25 25 27 28 28 26 41 41 27 42 42 24 43 43 25 44 44 23 45 45 46 47 48 47 48 48 49 50 51 50 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">119.91 118.5016 121.5882 119.8936 117.4334 117.426 112.0799 122.257 120.5847 119.4468 119.9685 119.3052 119.4045 121.2891 122.4747 118.1082 119.417 119.0759 126.8175 114.1065 121.3508 118.7627 119.8865 119.3428 120.3309 120.3185 119.2776 120.4459 120.2714 118.9645 118.9391 122.0964 111.7937 111.8687 111.189 107.4253 107.0908 107.2091 119.6734 118.8047 121.5219 117.2096 122.3922 120.1906 119.9178 120.5727 119.5024 119.9671 119.8448 120.1651 119.6406 118.7383 121.6211 119.886 120.2511 119.8629 120.4886 120.7401 118.4937 118.6974 119.393 121.9096 120.3967 120.3054 119.2917 120.4693 120.4786 119.0474 121.0029 119.8446 119.1524 120.936 119.2123 119.8513 120.3683 124.8153 114.8125 109.5312 113.5009 109.7405 108.5038 106.7923 108.5453 109.6702 113.5356 109.5769 108.5113 106.7784 108.5391</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">9 9 10 10 8 8 10 10 8 8 9 9 11 11 9 9 29 29 30 30 22 22 22 30 30 30 22 22 22 29 29 29 28 28 17 17 11 11 14 14 10 10 14 14 10 10 11 11 3 3 13 13 3 3 12 12 3 3 3 4 4 4 4 4 7 7 8 8 31 31 8 8 32 32 7 7 33 33 11 11 37 37 6 6 19 19 6 6 18 18 1 1 14 14 5 5 25 25 5 5 24 24 27 27 28 28 26 26 28 28 26 26 27 27 22 22 41 41 22 22 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">8 8 8 8 9 9 9 9 10 10 10 10 9 9 11 11 22 22 22 22 29 29 29 29 29 29 30 30 30 30 30 30 17 17 28 28 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">12 13 12 13 4 15 4 15 2 7 2 7 3 15 7 16 24 25 24 25 46 47 48 46 47 48 49 50 51 49 50 51 18 19 23 45 2 3 2 3 4 16 4 16 20 33 20 33 18 31 18 31 19 32 19 32 34 35 36 34 35 36 21 37 21 37 17 38 17 38 17 39 17 39 1 21 1 21 20 40 20 40 12 38 12 38 13 39 13 39 16 40 16 40 26 41 26 41 27 42 27 42 24 43 24 43 25 44 25 44 6 45 6 45 23 43 23 43 23 44 23 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">-85.4918 94.9121 94.3712 -85.225 179.571 -0.5536 -0.2876 179.5878 0.6729 -179.4265 -179.4666 0.434 -0.0702 -179.9439 0.2442 -179.8053 24.8419 -161.3017 163.1322 -23.0114 -171.7038 66.8666 -54.7691 47.8881 -73.5415 164.8228 55.1298 -66.4344 172.0337 -164.4589 73.9768 -47.5551 131.8726 -53.3593 178.6184 -2.1423 179.6291 -0.2623 -0.3845 179.724 -0.0634 179.9866 179.9503 0.0003 -179.9945 -0.0028 -0.0081 179.9836 179.3202 -1.6915 -1.0914 177.8968 -179.0223 1.791 1.3897 -177.7969 61.9351 -58.5958 -178.4309 -118.1857 121.2835 1.4484 -179.9507 0.06 0.0006 -179.9887 0.0301 179.0554 -178.9583 0.067 -0.6245 -178.888 178.5636 0.3002 -179.987 0.0152 0.0216 -179.9763 0.0062 -179.9899 179.9951 -0.0009 175.603 -3.4328 0.7138 -178.322 -175.0293 3.2286 -0.4129 177.845 179.9878 -0.0162 -0.0144 179.9817 173.3337 -5.7542 -0.6587 -179.7465 -173.3234 5.8849 0.6533 179.8616 -0.3015 179.8296 179.632 -0.2369 0.2954 -179.9177 -179.6364 0.1506 177.2093 -2.1026 -2.8594 177.8287 0.4931 -179.6371 179.5902 -0.54 -0.482 179.7324 -179.7016 0.5128</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">275</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24531 NPrTT= 125428 LenC2= 16704 LenP2D= 51198.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 343 RedAO= T EigKep= 5.41D-04 NBF= 343</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 343</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 275</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="147">0.00111 0.00332 0.00728 0.00845 0.00892 0.01100 0.01133 0.01152 0.01180 0.01398 0.01613 0.01622 0.01667 0.01700 0.01708 0.01773 0.01842 0.01851 0.01906 0.01963 0.01991 0.02018 0.02020 0.02027 0.02053 0.02071 0.02074 0.02083 0.02089 0.02093 0.02095 0.02102 0.02114 0.02122 0.02132 0.02141 0.02148 0.02154 0.02207 0.02962 0.03960 0.04385 0.06987 0.07000 0.07166 0.07263 0.07280 0.07559 0.15104 0.15765 0.15901 0.15969 0.15992 0.15997 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16037 0.16052 0.16067 0.16141 0.16157 0.16464 0.18251 0.21360 0.22000 0.22073 0.22390 0.22511 0.22775 0.23013 0.23372 0.24000 0.24124 0.24606 0.24821 0.24944 0.24994 0.24995 0.24999 0.25000 0.25005 0.25015 0.25046 0.25226 0.25657 0.28056 0.32609 0.33003 0.33059 0.33139 0.33183 0.33319 0.33387 0.33415 0.33466 0.33512 0.33532 0.33539 0.33904 0.34102 0.34234 0.34444 0.34605 0.34683 0.34712 0.34793 0.34799 0.34833 0.34882 0.35013 0.35206 0.35616 0.36049 0.37270 0.38432 0.38879 0.39961 0.40480 0.40677 0.41169 0.41433 0.41587 0.42628 0.42977 0.43293 0.43865 0.43992 0.44290 0.44651 0.45500 0.45660 0.46206 0.47041 0.47135 0.47832 0.50305 0.53229 0.59489 0.67570 0.92221</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.76935740D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00098284 0.00000055</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000041 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="265">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000088 0.000010 0.004173 0.000983</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.054483e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 20 21 22 22 23 23 23 24 24 25 25 26 27 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">20 10 8 9 10 9 11 22 29 30 17 28 10 11 14 12 13 15 16 18 31 19 32 20 33 34 35 36 21 37 18 19 38 39 21 40 24 25 26 27 28 26 41 27 42 43 44 45 46 47 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.9628 1.2623 1.4589 1.4147 1.4414 1.3268 1.4053 1.3935 1.4698 1.4706 1.4137 1.3169 1.4766 1.4302 1.4193 1.4137 1.4115 1.5093 1.4233 1.4063 1.0954 1.408 1.0953 1.3995 1.0938 1.1045 1.1045 1.0991 1.4035 1.0937 1.4245 1.4284 1.0941 1.0957 1.4209 1.0937 1.4346 1.4382 1.4235 1.4262 1.4595 1.4022 1.0932 1.3983 1.0935 1.098 1.0951 1.1125 1.1009 1.1085 1.1086 1.1084 1.1083 1.101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">8 8 9 9 22 22 29 17 10 10 11 3 3 12 3 3 4 2 2 3 4 4 7 8 8 18 8 8 19 7 7 20 9 9 9 34 34 35 11 11 21 6 6 18 12 12 17 13 13 17 1 1 14 16 16 20 5 5 24 26 26 27 22 22 26 22 22 27 23 23 24 23 23 25 6 6 23 5 5 5 46 46 47 5 5 5 49 49 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">9 10 10 11 29 30 30 28 11 14 14 12 13 13 4 15 15 3 7 7 7 16 16 18 31 31 19 32 32 20 33 33 34 35 36 35 36 36 21 37 37 18 19 19 17 38 38 17 39 39 14 21 21 20 40 40 24 25 25 27 28 28 26 41 41 27 42 42 24 43 43 25 44 44 23 45 45 46 47 48 47 48 48 49 50 51 50 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">120.5101 117.0585 122.4314 118.3514 120.1397 120.2482 119.6121 121.4103 119.8428 119.4015 120.7557 119.7999 119.876 120.3044 123.2711 117.9078 118.8205 121.121 125.0915 113.7874 122.31 118.7637 118.926 119.8484 119.6777 120.4616 119.9361 119.5565 120.4952 118.7357 118.6535 122.6108 111.6714 111.5206 107.9115 106.7719 109.3125 109.6342 120.5259 118.2909 121.1832 117.7934 123.5043 118.5974 120.7322 121.0674 118.2002 120.5261 119.7323 119.6903 119.5519 118.7665 121.6816 119.3751 120.4848 120.1402 121.233 121.0681 117.6988 117.792 120.2873 121.9202 120.5918 120.3618 119.0464 120.9486 120.1207 118.9307 121.6499 119.249 119.1011 121.3187 117.9727 120.7086 122.8144 121.5178 115.6519 109.4471 111.682 111.7148 107.9145 107.921 108.0152 111.7611 111.7051 109.3958 108.0246 107.9104 107.895</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">9 9 10 10 8 8 10 10 8 8 9 9 11 11 9 9 29 29 30 30 22 22 22 30 30 30 22 22 22 29 29 29 28 28 17 17 11 11 14 14 10 10 14 14 10 10 11 11 3 3 13 13 3 3 12 12 3 3 3 4 4 4 4 4 7 7 8 8 31 31 8 8 32 32 7 7 33 33 11 11 37 37 6 6 19 19 6 6 18 18 1 1 14 14 5 5 25 25 5 5 24 24 27 27 28 28 26 26 28 28 26 26 27 27 22 22 41 41 22 22 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">8 8 8 8 9 9 9 9 10 10 10 10 9 9 11 11 22 22 22 22 29 29 29 29 29 29 30 30 30 30 30 30 17 17 28 28 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">12 13 12 13 4 15 4 15 2 7 2 7 3 15 7 16 24 25 24 25 46 47 48 46 47 48 49 50 51 49 50 51 18 19 23 45 2 3 2 3 4 16 4 16 20 33 20 33 18 31 18 31 19 32 19 32 34 35 36 34 35 36 21 37 21 37 17 38 17 38 17 39 17 39 1 21 1 21 20 40 20 40 12 38 12 38 13 39 13 39 16 40 16 40 26 41 26 41 27 42 27 42 24 43 24 43 25 44 25 44 6 45 6 45 23 43 23 43 23 44 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-85.6344 95.9764 94.4067 -83.9826 179.316 -0.9737 -0.7274 178.983 0.7126 -179.1983 -179.2454 0.8437 0.0347 -179.6732 0.4563 -179.7097 -0.2426 179.8044 179.8352 -0.1179 179.7014 60.2672 -60.8356 -0.3758 -119.8101 119.0871 60.9936 -60.1702 -179.5611 -118.929 119.9071 0.5162 146.3589 -37.4228 174.9564 -6.5537 179.732 -0.3612 -0.3311 179.5757 -0.2726 179.8937 179.7913 -0.0424 -179.903 0.0555 0.0334 179.9918 -179.6357 -0.906 -1.2534 177.4763 -179.7714 1.4929 1.8476 -176.8882 62.4707 -56.9009 -177.368 -117.8057 122.8227 2.3556 -179.8289 0.1541 0.0108 179.9938 -0.8876 179.0259 -179.6072 0.3064 -0.3085 -177.6986 178.4152 1.0251 -179.9736 0.0072 0.0696 -179.9495 0.0287 -179.9925 -179.9539 0.025 178.7875 -1.1284 2.3787 -177.5372 -177.9674 -0.5761 -1.7776 175.6136 179.9427 -0.0362 -0.0383 179.9828 -179.8207 0.1357 0.1338 -179.9097 179.8163 -0.179 -0.1384 179.8663 -0.1439 179.8954 179.6094 -0.3513 0.1393 -179.8878 -179.6097 0.3632 178.112 -0.4599 -2.1451 179.283 0.0071 179.9678 -179.95 0.0108 0.0016 -179.9706 179.9969</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-8.762745"
                                 y3="2.70939"
                                 z3="-0.985482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.300499"
                                 y3="1.760947"
                                 z3="-0.506928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.064015"
                                 y3="-0.45154"
                                 z3="0.066979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.975388"
                                 y3="-1.888193"
                                 z3="0.329414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="9.043733"
                                 y3="0.306463"
                                 z3="0.255821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.562926"
                                 y3="0.148852"
                                 z3="0.3038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.311081"
                                 y3="0.471646"
                                 z3="-0.271583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.613508"
                                 y3="-0.313772"
                                 z3="0.112724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.665889"
                                 y3="-1.708283"
                                 z3="0.348195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.860764"
                                 y3="0.715861"
                                 z3="-0.26608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.825815"
                                 y3="-0.812065"
                                 z3="0.024238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.986426"
                                 y3="-0.045608"
                                 z3="1.341499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.872287"
                                 y3="-0.442716"
                                 z3="-1.07005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.192971"
                                 y3="1.532789"
                                 z3="-0.575536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.77329"
                                 y3="-2.857881"
                                 z3="0.672132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-7.228942"
                                 y3="-1.031247"
                                 z3="0.014961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.159068"
                                 y3="-0.077706"
                                 z3="0.208271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.399327"
                                 y3="0.071926"
                                 z3="1.388543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.517361"
                                 y3="-0.330817"
                                 z3="-1.019946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.555625"
                                 y3="1.291913"
                                 z3="-0.577748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-8.082748"
                                 y3="0.013771"
                                 z3="-0.283726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.653872"
                                 y3="0.117055"
                                 z3="0.058583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.872073"
                                 y3="-0.389045"
                                 z3="-0.09399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.165381"
                                 y3="-1.085129"
                                 z3="-0.516361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.717629"
                                 y3="1.06227"
                                 z3="0.546447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.800125"
                                 y3="-1.327914"
                                 z3="-0.582785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.354173"
                                 y3="0.805747"
                                 z3="0.473128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.433936"
                                 y3="-0.678936"
                                 z3="-0.18962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="9.970867"
                                 y3="-0.460252"
                                 z3="-0.619075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="9.519077"
                                 y3="1.695994"
                                 z3="0.492578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.580823"
                                 y3="0.085499"
                                 z3="2.245822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.375733"
                                 y3="-0.615254"
                                 z3="-2.021389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.775704"
                                 y3="2.521046"
                                 z3="-0.802034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.183941"
                                 y3="-2.67371"
                                 z3="1.584672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.062543"
                                 y3="-3.067823"
                                 z3="-0.142802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.35692"
                                 y3="-3.781159"
                                 z3="0.843095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.607044"
                                 y3="-2.029049"
                                 z3="0.246091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.905769"
                                 y3="0.295017"
                                 z3="2.328905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.100787"
                                 y3="-0.411329"
                                 z3="-1.935653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-9.164478"
                                 y3="-0.144348"
                                 z3="-0.293406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.857736"
                                 y3="-1.832571"
                                 z3="-0.89622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.056439"
                                 y3="1.993249"
                                 z3="0.995279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.447177"
                                 y3="-2.261363"
                                 z3="-1.023505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.639678"
                                 y3="1.54142"
                                 z3="0.857244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.18537"
                                 y3="-1.632814"
                                 z3="-0.68901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="11.006006"
                                 y3="-0.332347"
                                 z3="-0.261062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.927089"
                                 y3="-0.157779"
                                 z3="-1.677444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.740926"
                                 y3="-1.538785"
                                 z3="-0.552053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.97428"
                                 y3="2.134827"
                                 z3="1.348112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="9.3937"
                                 y3="2.358287"
                                 z3="-0.378777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="10.586175"
                                 y3="1.679265"
                                 z3="0.769537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                        </bondArray>
                        <formula concise="C24H21BrN4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">440.18699999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H21BrN4O/c1-16-27-23-13-6-18(25)14-22(23)24(30)29(16)21-11-7-19(8-12-21)26-15-17-4-9-20(10-5-17)28(2)3/h4-15H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,29,30,26,27,21,18,19,24,25,12,13,16,14,28,9,23,20,17,22,8,7,11,10,1,6,4,5,3,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2,30.1/rA:51BrO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s4;s2s3s7;s4s7;s8;s8;s7;s9;s11;s6;s12s17;s13s17;s1s14;s16s20;s5;;s22;s22;s23s24;s23s25;s6s23;s5;s5;s12;s13;s14;s15;s15;s15;s16;s18;s19;s21;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4688624 0.0284794 0.0273119</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="99">-10.01044 -9.99216 -9.96164 -9.95367 -9.95284 -9.94975 -9.94621 -9.94356 -9.93599 -9.93528 -9.92841 -9.92551 -9.92222 -9.91713 -9.91549 -9.91448 -9.91109 -9.91067 -9.90790 -9.90714 -9.90530 -9.90490 -9.90451 -9.90188 -0.98759 -0.91032 -0.87572 -0.86025 -0.84379 -0.80814 -0.78639 -0.77462 -0.75860 -0.71579 -0.70499 -0.69958 -0.69225 -0.69106 -0.67482 -0.66163 -0.65347 -0.62641 -0.60622 -0.57819 -0.56933 -0.56387 -0.55911 -0.55204 -0.53853 -0.51294 -0.51043 -0.50062 -0.48228 -0.47043 -0.45447 -0.44355 -0.43792 -0.43169 -0.42619 -0.42187 -0.42011 -0.40791 -0.40633 -0.40057 -0.39846 -0.39069 -0.38902 -0.38793 -0.38162 -0.38095 -0.36876 -0.36734 -0.36290 -0.35871 -0.35316 -0.35259 -0.34848 -0.34614 -0.34500 -0.33307 -0.33187 -0.32766 -0.32281 -0.31945 -0.30181 -0.30003 -0.28209 -0.26357 -0.25556 -0.24648 -0.24250 -0.23855 -0.23800 -0.23405 -0.22132 -0.21557 -0.20135 -0.19452 -0.17721</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.08166 -0.07790 -0.06939 -0.04417 -0.04021 -0.03418 -0.03027 -0.01299 0.00996 0.01875 0.04774 0.05718 0.06119 0.06249 0.06922 0.07538 0.08347 0.08435 0.09752 0.10251 0.10730 0.11213 0.11296 0.11924 0.12294 0.12423 0.12825 0.13185 0.13748 0.14111 0.14729 0.14798 0.15449 0.15468 0.16069 0.16241 0.16595 0.16944 0.17101 0.17387 0.18082 0.18388 0.18638 0.19209 0.19834 0.20078 0.20372 0.20906 0.21400 0.21629 0.22782 0.23277 0.24194 0.24470 0.24706 0.25376 0.25847 0.25964 0.26546 0.26574 0.27094 0.27619 0.28191 0.28712 0.29120 0.29887 0.30150 0.30590 0.31065 0.31396 0.32075 0.32426 0.32571 0.32989 0.33331 0.33658 0.33943 0.34018 0.34381 0.34951 0.35161 0.35487 0.35683 0.36011 0.36381 0.36520 0.37161 0.37459 0.38014 0.38584 0.38934 0.39070 0.39524 0.40046 0.40121 0.40729 0.40921 0.41314 0.41737 0.41928 0.42020 0.42601 0.42634 0.43246 0.43382 0.43980 0.44195 0.45085 0.45308 0.45983 0.47204 0.47293 0.47661 0.47728 0.48635 0.49266 0.49456 0.49881 0.50792 0.51124 0.52829 0.53611 0.53797 0.55504 0.55603 0.56122 0.57890 0.59087 0.61004 0.61937 0.62822 0.62948 0.63273 0.63671 0.64112 0.64723 0.64943 0.66261 0.66846 0.67422 0.68777 0.69092 0.69413 0.70535 0.71221 0.72112 0.73771 0.74793 0.75405 0.76538 0.77340 0.79893 0.81089 0.83749 0.85314 0.85908 0.86794 0.87767 0.88637 0.89400 0.90686 0.91703 0.92466 0.93787 0.94358 0.95374 0.96369 0.96838 0.97085 0.97321 0.98547 1.00008 1.01199 1.01348 1.03865 1.04019 1.04499 1.05207 1.06987 1.07274 1.07700 1.08435 1.10284 1.10967 1.11698 1.13115 1.13277 1.14976 1.16221 1.17951 1.18889 1.19135 1.20092 1.23415 1.27310 1.28357 1.29665 1.30572 1.32541 1.37665 1.39239 1.42439 1.45221 1.45980 1.47981 1.50302 1.52155 1.58155 1.72944 7.89037 22.27139 22.30957 22.37073 22.44436 22.49539 22.52382 22.53652 22.53936 22.56330 22.56594 22.57498 22.57709 22.60212 22.61401 22.62187 22.65091 22.67432 22.67993 22.70462 22.70951 22.75218 22.78675 22.79011 22.79922 31.53448 31.53865 31.55840 31.57784 41.57602</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="343">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">954.8181 -58.2387 48.8256 129.1528 -20.3506 -28.7666 58.0925 -15.7614 16.5672 25.5456</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-1.353551">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 y3="1.733398"
                                 z3="-0.634825">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.490193"
                                 z3="0.120541">
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                           <atom elementType="N"
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                                 x3="-5.019952"
                                 y3="-1.920763"
                                 z3="0.424916">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                                 y3="0.410054"
                                 z3="-0.075717">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="N"
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                                 y3="0.179112"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 y3="-0.858104"
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                           </atom>
                           <atom elementType="C"
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                                 y3="0.032799"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 z3="-0.954624">
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                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.18405"
                                 y3="1.466946"
                                 z3="-0.76479">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
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                                 y3="-2.856717"
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                                 y3="-1.06152"
                                 z3="-0.020216">
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                                 x3="1.163781"
                                 y3="-0.025416"
                                 z3="0.360712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.193416"
                                 z3="1.503669">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.536616"
                                 y3="-0.361294"
                                 z3="-0.877921">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.563152"
                                 y3="1.230622"
                                 z3="-0.792038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-8.112264"
                                 y3="-0.026756"
                                 z3="-0.422645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.703619"
                                 y3="0.175202"
                                 z3="-0.091844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.863672"
                                 y3="-0.298253"
                                 z3="-0.126169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.145681"
                                 y3="-0.925305"
                                 z3="-0.8237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.796008"
                                 y3="1.030026"
                                 z3="0.625096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.76111"
                                 y3="-1.146935"
                                 z3="-0.833725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.417837"
                                 y3="0.794283"
                                 z3="0.604089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.426786"
                                 y3="-0.551547"
                                 z3="-0.163957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="9.98659"
                                 y3="-0.479179"
                                 z3="-0.812281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="9.625455"
                                 y3="1.546893"
                                 z3="0.678902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.680973"
                                 y3="0.208457"
                                 z3="2.307389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-1.344257"
                                 y3="-0.741403"
                                 z3="-1.910017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.745133"
                                 y3="2.428862"
                                 z3="-1.045098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.253744"
                                 y3="-2.612137"
                                 z3="1.812421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.060715"
                                 y3="-3.092553"
                                 z3="0.116621">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.444451"
                                 y3="-3.737075"
                                 z3="1.072446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.644303"
                                 y3="-2.041135"
                                 z3="0.26957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.826063"
                                 y3="0.490396"
                                 z3="2.439003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.144315"
                                 y3="-0.462625"
                                 z3="-1.784014">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-9.19425"
                                 y3="-0.183769"
                                 z3="-0.453005">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.795826"
                                 y3="-1.603403"
                                 z3="-1.382848">
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                              </property>
                           </atom>
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                                 id="a42"
                                 x3="7.178741"
                                 y3="1.879262"
                                 z3="1.197877">
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                           </atom>
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                                 id="a43"
                                 x3="5.360382"
                                 y3="-1.996325"
                                 z3="-1.402478">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a44"
                                 x3="4.730248"
                                 y3="1.44799"
                                 z3="1.15105">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.10754"
                                 y3="-1.424466"
                                 z3="-0.775348">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="11.023106"
                                 y3="-0.130847"
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.761168"
                                 y3="-0.487689"
                                 z3="-1.897632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.929219"
                                 y3="-1.522575"
                                 z3="-0.441988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="9.39849"
                                 y3="1.469597"
                                 z3="1.76106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="9.225081"
                                 y3="2.513277"
                                 z3="0.31271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="10.720136"
                                 y3="1.568614"
                                 z3="0.563247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                        </bondArray>
                        <formula concise="C24H21BrN4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">440.18699999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H21BrN4O/c1-16-27-23-13-6-18(25)14-22(23)24(30)29(16)21-11-7-19(8-12-21)26-15-17-4-9-20(10-5-17)28(2)3/h4-15H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,29,30,26,27,21,18,19,24,25,12,13,16,14,28,9,23,20,17,22,8,7,11,10,1,6,4,5,3,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2,30.1/rA:51BrO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s4;s2s3s7;s4s7;s8;s8;s7;s9;s11;s6;s12s17;s13s17;s1s14;s16s20;s5;;s22;s22;s23s24;s23s25;s6s23;s5;s5;s12;s13;s14;s15;s15;s15;s16;s18;s19;s21;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4444387 0.0282176 0.0271283</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 311 312 312 312 312 MxSgAt= 51 MxSgA2= 51.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24531 NPrTT= 125428 LenC2= 16648 LenP2D= 50989.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 343 RedAO= T EigKep= 5.31D-04 NBF= 343</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 343</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 311 312 312 312 312 MxSgAt= 51 MxSgA2= 51.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.66096892408</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.55203633402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.108932590058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.93967966984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.387643335813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.06341498971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123735319873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.13130467071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067889681001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.13916497307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007860302361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.14058936273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001424389664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.14084479977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000255437039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.14088688105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042081281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.14088888342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002002369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.14088930662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000423196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.14088937694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.14088938353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.14088938499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.14088938511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.14088938515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1233.14088939</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.219045753794e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.721604210954e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.840240247210e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      375715 IEndB=      375715 NGot=   939524096 MDV=   939283014</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939283014 LenY=   939164924</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.25833372e+00 -1.28061208e+00 -1.24739407e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">35 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013297192 0.015402206 -0.004432550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028752465 0.068964795 -0.016102435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007337549 -0.012011633 0.002864219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006125231 -0.006383100 0.001316391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006497228 0.010610554 -0.017803298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018302108 0.001397875 0.005721233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001224007 0.004447645 -0.001118673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014835614 0.000841749 -0.001195767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005046388 0.011266811 -0.003146711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016728195 -0.060745371 0.014339675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008119694 -0.012207173 0.003484680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005756981 -0.000937279 0.002190509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004802687 -0.001115433 -0.002449971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011694071 0.008279459 -0.001567818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004875416 -0.014369839 0.003794466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008348358 -0.010223713 0.002929892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020572088 0.004799748 0.003573469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003600216 0.003032762 0.005557861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003825349 -0.001664990 -0.006083061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000764018 -0.006348644 0.001539732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014274254 0.004131095 -0.001654381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016902005 -0.004547477 0.008248716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015992950 -0.006707765 -0.003546720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006255843 -0.002850283 -0.002357676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000799171 0.005620142 0.002209783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001797181 -0.004558626 -0.003572297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004430639 0.010458220 0.004475074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018705997 0.002016831 -0.002060016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000728227 -0.007494777 0.012271474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001409258 -0.005616728 0.013060202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002878415 -0.000076506 0.002032277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002774186 -0.000584477 -0.002017357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000117070 -0.001426957 0.000365895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002780591 0.001644735 0.000427703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003051819 0.001675406 -0.001002735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003132683 0.006117343 -0.001564946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000600433 -0.001134585 0.000292932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002333670 0.000761383 0.000553554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003425112 0.000391683 -0.003125256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000718350 0.000354844 -0.000119972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000790955 -0.002478173 -0.001551589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000119963 0.002752624 0.000841454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002155062 -0.003557677 -0.001798379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001490153 -0.001540321 -0.000748860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005372591 -0.002986317 -0.000405526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000386796 0.001433481 0.000907859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001939490 0.002552633 -0.005394599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002425475 0.001932867 -0.000509335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002676166 0.000085383 -0.001488238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001809442 0.002301046 -0.005465502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000312899 -0.001705476 -0.000715385</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068964795</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010161819</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15687126510</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15690047259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029207486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15690007954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000393051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15690058028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000500746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15690060170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15690060851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15690060880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15690060887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15690060886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1233.15690061</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.218188589971e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.693024655201e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.826476075097e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      375715 IEndB=      375715 NGot=   939524096 MDV=   939283014</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939283014 LenY=   939164924</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="343">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="343">29.117036 22.044178 22.047345 22.045038 22.045439 15.955417 15.957378 15.957015 15.957266 15.953841 15.955520 15.957754 15.954511 15.957800 15.955941 15.951758 15.954954 15.953381 15.954048 15.954268 15.954399 15.954588 15.954573 15.953791 15.954471 15.954394 15.954414 15.954311 15.954554 2.312814 2.119065 1.833965 1.882631 1.960592 1.445772 1.543828 1.615322 1.060839 1.571896 1.570809 1.545883 1.485303 1.610432 1.719357 1.579096 1.565307 1.600991 1.683730 1.704660 1.629195 1.491518 1.429456 1.591628 1.621662 1.422444 1.375524 1.326173 1.247274 1.375066 1.518473 1.393426 1.344093 1.410007 1.006632 1.322447 1.357052 1.174155 1.223114 1.266849 1.308548 1.527470 1.195363 1.242091 1.441139 0.997014 1.060420 1.263206 1.477579 1.681572 1.210869 1.556859 1.156935 1.246312 1.111795 1.582676 1.430164 1.387155 1.341920 1.270155 1.303099 1.348001 1.194576 1.300887 0.761249 1.191964 1.423618 1.197187 1.301052 1.335989 1.873095 2.393684 1.581309 1.682742 1.558738 1.590837 1.698601 1.613838 1.453299 1.387368 1.367643 1.637576 1.836912 1.771757 1.749113 0.291800 1.462445 0.288470 0.361909 1.141068 1.254906 1.216793 1.455687 1.117744 1.584966 1.338915 1.628494 1.693946 1.965927 1.224342 1.316575 1.263395 0.705328 1.727790 1.367576 1.313856 1.300252 1.323890 1.149649 1.455294 1.330360 1.463305 1.338448 1.288094 1.395628 1.191947 1.397486 1.238089 1.759471 1.545250 1.181942 1.562993 1.082836 1.312719 1.358359 1.434286 1.446397 1.706945 1.825735 1.313406 1.895967 1.363615 1.435371 1.656374 1.614271 1.732702 1.803275 1.473183 1.306936 1.563987 1.739447 1.436646 1.980518 0.999087 1.801466 1.611667 1.666803 1.456854 1.416965 1.914547 1.416509 1.535572 1.840340 1.583016 1.728948 1.538757 1.556991 1.712650 1.976351 1.795394 1.642891 1.478330 1.684215 1.839061 2.100760 1.925790 1.657866 1.825817 1.941834 1.675515 1.903837 1.824432 1.937922 2.219423 1.683368 1.866040 1.903614 1.780354 1.807053 2.033521 2.265992 2.265624 2.026878 1.482744 2.172577 2.405018 1.844587 2.034015 1.929863 2.062278 2.097169 2.019499 1.643233 2.116806 1.774354 2.638277 1.916270 1.866367 2.208297 2.012267 2.395357 2.307070 2.623278 2.472898 2.678268 3.075870 3.025246 2.332815 2.928876 2.496903 2.366532 2.158125 2.130926 2.183791 1.973910 2.624380 2.086611 2.370388 2.265456 1.992038 2.033753 2.292302 2.211373 2.414735 2.411198 2.294112 2.380437 2.432675 2.914657 2.535075 2.685463 2.619068 2.707885 2.574792 2.854867 2.719539 2.820714 2.879475 3.005910 2.803495 2.854057 2.905937 2.908134 2.929244 2.989518 2.860874 2.820793 2.679706 2.845999 3.018376 3.022129 2.537358 3.073954 2.884187 2.954576 2.894316 2.552968 2.827158 2.840378 2.735996 2.659903 2.877141 2.649399 2.809390 2.724082 2.667706 2.540614 2.714867 2.824978 2.803843 2.689865 2.686687 2.747056 2.730432 2.742616 2.877797 3.100277 3.858669 3.082633 3.189528 3.852772 3.975614 4.250392 5.207790 3.404783 57.407569 57.410120 57.406880 57.407328 57.405739 57.391706 57.413185 57.409073 57.394643 57.400880 57.406153 57.407965 57.398912 57.404712 57.390612 57.389490 57.398340 57.392242 57.395659 57.397728 57.400852 57.382434 57.383705 57.381461 80.072503 80.069762 80.068544 80.067135 105.842698</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.218188589971D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10155.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T12:49:16.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="343">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="343">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="343">1.21282 0.79172 1.20040 1.13413 1.33764 0.38225 0.32720 0.53069 0.02141 0.01574 0.01912 1.13242 0.85923 0.97062 0.84069 1.26529 1.11526 1.03631 0.36774 0.24823 0.35345 1.15926 0.83085 0.82071 0.79542 0.96294 0.98368 1.12042 0.16054 0.10678 0.42949 1.15969 0.83034 0.88165 0.73570 0.95037 1.09987 0.90180 -0.06598 0.25507 0.29463 1.15928 0.83098 0.82280 0.75852 0.93281 0.96905 1.13558 0.08314 0.12930 0.34659 1.15965 0.83039 0.87265 0.77239 0.94412 1.05800 0.94619 -0.03510 0.28097 0.26681 1.17426 0.81377 0.75115 0.45131 0.90225 0.92109 0.82031 -0.01884 -0.18790 0.21663 1.17432 0.81398 0.75780 0.35756 0.78914 0.85631 0.94415 -0.17210 0.17455 -0.16719 1.17450 0.81415 0.78351 0.29057 0.90449 0.84690 0.76855 0.06692 0.05905 0.17995 1.17444 0.81380 0.78828 0.20590 0.91888 0.84031 0.76883 0.10873 0.10093 0.15924 1.17436 0.81384 0.76403 0.39185 0.92448 0.87797 0.78825 -0.05461 0.06010 0.20373 1.17436 0.81400 0.75448 0.52207 0.93506 0.76867 0.92620 0.07959 0.23124 0.13849 1.17436 0.81398 0.75387 0.53310 0.92943 0.76723 0.93108 0.05872 0.23994 0.14126 1.17434 0.81392 0.75291 0.55297 0.91311 0.94954 0.76804 -0.03500 0.17419 0.19217 1.17414 0.81426 0.72483 0.71600 0.92982 0.89578 0.93030 0.19512 0.19813 0.20446 1.17437 0.81399 0.75632 0.53436 0.91481 0.94223 0.76843 0.06601 0.15470 0.21918 1.17440 0.81401 0.76787 0.37877 0.85557 0.78654 0.93816 -0.08806 0.19281 -0.10469 1.17435 0.81402 0.75201 0.55056 0.92225 0.77579 0.93155 0.06039 0.23262 0.16771 1.17433 0.81404 0.75047 0.53594 0.92719 0.78367 0.92721 0.07224 0.24862 0.13048 1.17444 0.81398 0.74358 0.69217 0.89180 0.84695 0.82806 0.00736 0.00831 0.25987 1.17438 0.81404 0.75799 0.50842 0.95882 0.89597 0.76763 0.16629 -0.09686 0.19839 1.17443 0.81403 0.77071 0.31327 0.83758 0.91739 0.81188 -0.11146 -0.11752 0.11097 1.17430 0.81397 0.75374 0.40544 0.90567 0.89935 0.82929 -0.12946 -0.22536 0.11210 1.17428 0.81406 0.74564 0.52659 0.93592 0.88687 0.82984 0.10411 0.11667 0.23446 1.17429 0.81404 0.74707 0.52533 0.92425 0.90689 0.81870 0.04043 0.15568 0.24423 1.17437 0.81396 0.75221 0.55749 0.93404 0.90410 0.78497 0.10084 0.16484 0.22808 1.17437 0.81392 0.75274 0.57685 0.94208 0.90133 0.77449 0.11677 0.14933 0.20651 1.17446 0.81397 0.77215 0.53723 0.91838 0.88965 0.76649 0.05257 0.26546 0.21884 1.17426 0.81435 0.73392 0.70440 0.88061 0.91064 0.89349 0.17384 0.17362 0.18116 1.17426 0.81435 0.73380 0.70528 0.93705 0.80030 0.94771 0.21190 0.10430 0.21357 0.51573 0.22839 0.51533 0.23191 0.50582 0.21005 0.50703 0.23931 0.50680 0.24243 0.50421 0.22833 0.51173 0.21910 0.51382 0.22852 0.51657 0.23168 0.51297 0.23307 0.52003 0.25691 0.51967 0.25303 0.51879 0.25339 0.51132 0.21452 0.51638 0.25717 0.51259 0.25891 0.51257 0.25784 0.51397 0.25215 0.51349 0.25032 0.51257 0.25750 0.51264 0.25930</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">Br O N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
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                        x3="0.82606311"
                        y3="0.49039585"
                        z3="2.43900329"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.14431505"
                        y3="-0.46262467"
                        z3="-1.78401394"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-9.19425039"
                        y3="-0.1837686"
                        z3="-0.45300469"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.79582613"
                        y3="-1.60340266"
                        z3="-1.3828485"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.17874145"
                        y3="1.87926165"
                        z3="1.19787664"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.36038186"
                        y3="-1.99632481"
                        z3="-1.40247814"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.73024812"
                        y3="1.44798979"
                        z3="1.15104983"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.1075398"
                        y3="-1.4244662"
                        z3="-0.77534771"/>
                  <atom elementType="H"
                        id="a46"
                        x3="11.02310622"
                        y3="-0.13084725"
                        z3="-0.68441101"/>
                  <atom elementType="H"
                        id="a47"
                        x3="9.76116819"
                        y3="-0.48768949"
                        z3="-1.89763164"/>
                  <atom elementType="H"
                        id="a48"
                        x3="9.92921899"
                        y3="-1.5225746"
                        z3="-0.44198833"/>
                  <atom elementType="H"
                        id="a49"
                        x3="9.39849023"
                        y3="1.46959678"
                        z3="1.76106034"/>
                  <atom elementType="H"
                        id="a50"
                        x3="9.22508077"
                        y3="2.51327689"
                        z3="0.31270981"/>
                  <atom elementType="H"
                        id="a51"
                        x3="10.72013555"
                        y3="1.56861436"
                        z3="0.56324747"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">440.18699999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H21BrN4O/c1-16-27-23-13-6-18(25)14-22(23)24(30)29(16)21-11-7-19(8-12-21)26-15-17-4-9-20(10-5-17)28(2)3/h4-15H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,29,30,26,27,21,18,19,24,25,12,13,16,14,28,9,23,20,17,22,8,7,11,10,1,6,4,5,3,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2,30.1/rA:51BrO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s4;s2s3s7;s4s7;s8;s8;s7;s9;s11;s6;s12s17;s13s17;s1s14;s16s20;s5;;s22;s22;s23s24;s23s25;s6s23;s5;s5;s12;s13;s14;s15;s15;s15;s16;s18;s19;s21;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260041</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H21BrN4O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-8.78012"
                        y3="2.66453"
                        z3="-1.35355"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.29302"
                        y3="1.7334"
                        z3="-0.63483"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.10107"
                        y3="-0.49019"
                        z3="0.12054"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.01995"
                        y3="-1.92076"
                        z3="0.42492"/>
                  <atom elementType="N"
                        id="a5"
                        x3="9.07711"
                        y3="0.41005"
                        z3="-0.07572"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.55561"
                        y3="0.17911"
                        z3="0.50044"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.31987"
                        y3="0.41768"
                        z3="-0.3565"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6530"
                        y3="-0.33163"
                        z3="0.20044"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.70897"
                        y3="-1.72036"
                        z3="0.46481"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.86239"
                        y3="0.65163"
                        z3="-0.32025"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.84548"
                        y3="-0.8581"
                        z3="0.01977"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.05279"
                        y3="0.0328"
                        z3="1.42736"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.86146"
                        y3="-0.50928"
                        z3="-0.95462"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.18405"
                        y3="1.46695"
                        z3="-0.76479"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.81187"
                        y3="-2.85672"
                        z3="0.89126"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-7.25363"
                        y3="-1.06152"
                        z3="-0.02022"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.16378"
                        y3="-0.02542"
                        z3="0.36071"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.34222"
                        y3="0.19342"
                        z3="1.50367"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.53662"
                        y3="-0.36129"
                        z3="-0.87792"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.56315"
                        y3="1.23062"
                        z3="-0.79204"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-8.11226"
                        y3="-0.02676"
                        z3="-0.42265"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.70362"
                        y3="0.1752"
                        z3="-0.09184"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.86367"
                        y3="-0.29825"
                        z3="-0.12617"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.14568"
                        y3="-0.92531"
                        z3="-0.8237"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.79601"
                        y3="1.03003"
                        z3="0.6251"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.76111"
                        y3="-1.14694"
                        z3="-0.83373"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.41784"
                        y3="0.79428"
                        z3="0.60409"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.42679"
                        y3="-0.55155"
                        z3="-0.16396"/>
                  <atom elementType="C"
                        id="a29"
                        x3="9.98659"
                        y3="-0.47918"
                        z3="-0.81228"/>
                  <atom elementType="C"
                        id="a30"
                        x3="9.62546"
                        y3="1.54689"
                        z3="0.6789"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.68097"
                        y3="0.20846"
                        z3="2.30739"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.34426"
                        y3="-0.7414"
                        z3="-1.91002"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.74513"
                        y3="2.42886"
                        z3="-1.0451"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.25374"
                        y3="-2.61214"
                        z3="1.81242"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.06072"
                        y3="-3.09255"
                        z3="0.11662"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.44445"
                        y3="-3.73708"
                        z3="1.07245"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.6443"
                        y3="-2.04114"
                        z3="0.26957"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.82606"
                        y3="0.4904"
                        z3="2.4390"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.14431"
                        y3="-0.46263"
                        z3="-1.78401"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-9.19425"
                        y3="-0.18377"
                        z3="-0.45301"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.79583"
                        y3="-1.6034"
                        z3="-1.38285"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.17874"
                        y3="1.87926"
                        z3="1.19788"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.36038"
                        y3="-1.99633"
                        z3="-1.40248"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.73025"
                        y3="1.44799"
                        z3="1.15105"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.10754"
                        y3="-1.42447"
                        z3="-0.77535"/>
                  <atom elementType="H"
                        id="a46"
                        x3="11.02311"
                        y3="-0.13085"
                        z3="-0.68441"/>
                  <atom elementType="H"
                        id="a47"
                        x3="9.76117"
                        y3="-0.48769"
                        z3="-1.89763"/>
                  <atom elementType="H"
                        id="a48"
                        x3="9.92922"
                        y3="-1.52258"
                        z3="-0.44199"/>
                  <atom elementType="H"
                        id="a49"
                        x3="9.39849"
                        y3="1.4696"
                        z3="1.76106"/>
                  <atom elementType="H"
                        id="a50"
                        x3="9.22508"
                        y3="2.51328"
                        z3="0.31271"/>
                  <atom elementType="H"
                        id="a51"
                        x3="10.72014"
                        y3="1.56861"
                        z3="0.56325"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
               </bondArray>
               <formula concise="C24H21BrN4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">440.18699999999967</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H21BrN4O/c1-16-27-23-13-6-18(25)14-22(23)24(30)29(16)21-11-7-19(8-12-21)26-15-17-4-9-20(10-5-17)28(2)3/h4-15H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,29,30,26,27,21,18,19,24,25,12,13,16,14,28,9,23,20,17,22,8,7,11,10,1,6,4,5,3,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2,30.1/rA:51BrO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s4;s2s3s7;s4s7;s8;s8;s7;s9;s11;s6;s12s17;s13s17;s1s14;s16s20;s5;;s22;s22;s23s24;s23s25;s6s23;s5;s5;s12;s13;s14;s15;s15;s15;s16;s18;s19;s21;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8383.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000260041-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000260041</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">79 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000160 0.000038 0.064729 0.024139</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.027345e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2415.2030676623</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">343</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">799</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">343</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">104</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H21BrN4O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="8.116512"
                                 y3="-1.989438"
                                 z3="-0.250925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.551844"
                                 y3="-1.327546"
                                 z3="0.046119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.175306"
                                 y3="0.995639"
                                 z3="0.159311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.976886"
                                 y3="2.599728"
                                 z3="0.109383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-9.892152"
                                 y3="-0.867215"
                                 z3="-0.092373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.434398"
                                 y3="0.0170"
                                 z3="0.564039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.470005"
                                 y3="0.167675"
                                 z3="0.005298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.739187"
                                 y3="0.752669"
                                 z3="0.242736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.682057"
                                 y3="2.316422"
                                 z3="0.169275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.031604"
                                 y3="-0.160178"
                                 z3="0.067147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.890182"
                                 y3="1.534507"
                                 z3="0.031462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.109739"
                                 y3="0.688768"
                                 z3="1.506903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.009065"
                                 y3="0.548728"
                                 z3="-0.936577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.421062"
                                 y3="-0.882543"
                                 z3="-0.078322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.691452"
                                 y3="3.452568"
                                 z3="0.245693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.281655"
                                 y3="1.828224"
                                 z3="-0.026869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.054719"
                                 y3="0.283495"
                                 z3="0.409082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.273197"
                                 y3="0.446976"
                                 z3="1.588785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.395933"
                                 y3="0.318925"
                                 z3="-0.857846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.78077"
                                 y3="-0.556059"
                                 z3="-0.134147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.225939"
                                 y3="0.793076"
                                 z3="-0.108964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-8.53844"
                                 y3="-0.539566"
                                 z3="-0.137245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.73853"
                                 y3="0.125991"
                                 z3="-0.227646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.02361"
                                 y3="0.361412"
                                 z3="-1.127807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.608601"
                                 y3="-1.095024"
                                 z3="0.808985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.658241"
                                 y3="0.678888"
                                 z3="-1.162914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.250066"
                                 y3="-0.767479"
                                 z3="0.759296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.321901"
                                 y3="0.47039"
                                 z3="-0.29678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-10.825288"
                                 y3="-0.284204"
                                 z3="-1.066932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-10.395992"
                                 y3="-1.79614"
                                 z3="0.930258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.707591"
                                 y3="0.807424"
                                 z3="2.41707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.499949"
                                 y3="0.550126"
                                 z3="-1.906448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.061622"
                                 y3="-1.9155"
                                 z3="-0.095869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.109766"
                                 y3="3.424095"
                                 z3="1.184148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.962152"
                                 y3="3.41065"
                                 z3="-0.582721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.253962"
                                 y3="4.395463"
                                 z3="0.195163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.591382"
                                 y3="2.876982"
                                 z3="-0.006275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.777946"
                                 y3="0.377835"
                                 z3="2.557083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.967144"
                                 y3="0.123484"
                                 z3="-1.772226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="8.295044"
                                 y3="1.019542"
                                 z3="-0.153631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.692058"
                                 y3="0.810051"
                                 z3="-1.867437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.958594"
                                 y3="-1.784399"
                                 z3="1.582309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.290507"
                                 y3="1.3709"
                                 z3="-1.93195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.545398"
                                 y3="-1.193109"
                                 z3="1.481486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.035027"
                                 y3="1.167098"
                                 z3="-1.115319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-11.84055"
                                 y3="-0.664287"
                                 z3="-0.875018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-10.551694"
                                 y3="-0.552553"
                                 z3="-2.107128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-10.855747"
                                 y3="0.821671"
                                 z3="-0.994838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-10.224384"
                                 y3="-1.411188"
                                 z3="1.955401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.914727"
                                 y3="-2.791458"
                                 z3="0.852665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-11.480264"
                                 y3="-1.93334"
                                 z3="0.797198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                        </bondArray>
                        <formula concise="C24H21BrN4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">440.18699999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H21BrN4O/c1-16-27-23-13-6-18(25)14-22(23)24(30)29(16)21-11-7-19(8-12-21)26-15-17-4-9-20(10-5-17)28(2)3/h4-15H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,29,30,26,27,21,18,19,24,25,12,13,16,14,28,9,23,20,17,22,8,7,11,10,1,6,4,5,3,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2,30.1/rA:51BrO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s4;s2s3s7;s4s7;s8;s8;s7;s9;s11;s6;s12s17;s13s17;s1s14;s16s20;s5;;s22;s22;s23s24;s23s25;s6s23;s5;s5;s12;s13;s14;s15;s15;s15;s16;s18;s19;s21;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4444386 0.0282176 0.0271283</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24531 NPrTT= 125428 LenC2= 16648 LenP2D= 50989.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 343 RedAO= T EigKep= 5.31D-04 NBF= 343</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 343</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 312 312 312 312 312 MxSgAt= 51 MxSgA2= 51.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.68175267877</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.80735301604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125600337273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.89815557316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090802557119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.32419334515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.573962228016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.12169691501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.797503569864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15036033276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028663417746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15628608435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005925751590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15693590335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000649819006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15697939409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043490733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15698782324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008429155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15698861350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000790258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15698872805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15698876014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15698876608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15698876701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15698876718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.15698876717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1233.15698877</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.218188154871e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.693023469729e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.826475258428e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      376279 IEndB=      376279 NGot=   939524096 MDV=   939282450</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939282450 LenY=   939164360</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523239 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 560000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 2.24D+03 3.70D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 5.48D+02 5.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 1.84D+00 1.40D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 1.27D-03 3.05D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">118 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 3.65D-07 4.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 3.31D-11 4.69D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 5.05D-15 4.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 761 with 156 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 400.77 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">750.784 18.320 255.656 9.914 -14.592 195.873</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1209.610 62.914 521.219 35.450 -41.216 392.036</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8485.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T13:24:54.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-18.74125 -14.06564 -14.04131 -14.00065 -13.99354 -10.01168 -9.99597 -9.96741 -9.95946 -9.95591 -9.95168 -9.94427 -9.94372 -9.94369 -9.94333 -9.93250 -9.92974 -9.92522 -9.92054 -9.91698 -9.91581 -9.91422 -9.91184 -9.90906 -9.90827 -9.90820 -9.90772 -9.90707 -9.90369 -0.96192 -0.90896 -0.88381 -0.85397 -0.84545 -0.80080 -0.77959 -0.76814 -0.75147 -0.71293 -0.70412 -0.69876 -0.69096 -0.68558 -0.67358 -0.66844 -0.65342 -0.62956 -0.60665 -0.58126 -0.56939 -0.56011 -0.55597 -0.55246 -0.53762 -0.50976 -0.50890 -0.49814 -0.48584 -0.46792 -0.45281 -0.44472 -0.43897 -0.43124 -0.42952 -0.42321 -0.41820 -0.40787 -0.40355 -0.39776 -0.39700 -0.38650 -0.38377 -0.38300 -0.37966 -0.37920 -0.37600 -0.36927 -0.36558 -0.35673 -0.35386 -0.35216 -0.35136 -0.34537 -0.33867 -0.33140 -0.33105 -0.32794 -0.31962 -0.31583 -0.30123 -0.30059 -0.28051 -0.26408 -0.25407 -0.24496 -0.24113 -0.23432 -0.23316 -0.23103 -0.22098 -0.21397 -0.20310 -0.19435 -0.17363</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="51">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">Br O N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="51">0.013288 -0.226759 -0.349626 -0.042972 -0.148757 -0.087121 0.168284 0.462959 0.107028 0.118214 0.047794 -0.335772 -0.335120 -0.257029 -0.767081 -0.340921 0.251939 -0.373360 -0.351261 -0.243999 -0.156509 0.410674 0.466116 -0.360539 -0.336121 -0.395862 -0.402463 -0.401031 -0.645550 -0.646281 0.248969 0.246271 0.289145 0.253140 0.250516 0.264719 0.266163 0.254539 0.245375 0.254586 0.238803 0.239628 0.222913 0.271692 0.215331 0.220133 0.238450 0.238276 0.239454 0.240310 0.219426</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Br O N N N N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.013288 -0.226759 -0.349626 -0.042972 -0.148757 -0.087121 0.168284 0.462959 0.107028 0.118214 0.047794 -0.086802 -0.088849 0.032115 0.001294 -0.074758 0.251939 -0.118821 -0.105886 -0.243999 0.098077 0.410674 0.466116 -0.121736 -0.096493 -0.172949 -0.130771 -0.185700 0.051308 0.052909</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.92138753e+00 1.08057643e+00 -3.67446302e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.50783706e+02 1.83195944e+01 2.55656038e+02 9.91365755e+00 -1.45923949e+01 1.95872682e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0012 0.0001 0.0012 1.1175 1.3736 6.2816 12.7624 14.6049 20.5945</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="147">12.7011 14.4622 20.4503 36.8293 41.3976 49.9988 63.0217 75.6535 84.9440 96.6652 121.7702 135.6720 141.9357 150.0555 154.5284 162.8149 183.0337 193.9333 202.5708 228.0060 232.6926 254.4271 261.3765 302.4296 319.0105 353.1230 353.5183 359.8249 396.4012 409.3934 413.2327 415.2697 428.8540 446.6416 466.7459 489.9716 493.5672 509.5036 525.6438 540.5174 546.4118 553.1482 565.6250 621.8678 624.4514 631.7586 642.7628 659.7821 671.5517 696.6843 721.6508 732.2402 743.0046 788.1736 807.0309 813.2266 820.2064 830.1703 835.5973 841.8489 843.6543 856.9825 876.5124 930.0448 940.4192 941.7060 946.3709 968.1104 975.1258 977.4190 988.2462 989.8998 994.6687 1000.8262 1020.1502 1047.4563 1054.1038 1057.0091 1081.2830 1105.2630 1106.3465 1111.2093 1118.4151 1127.6020 1161.8778 1166.2039 1182.7484 1195.5240 1201.5493 1226.8668 1241.5614 1256.8843 1264.8639 1273.0983 1290.3333 1309.3412 1317.7986 1348.5697 1362.9885 1370.9477 1384.4230 1394.7594 1395.8867 1408.7944 1414.9905 1430.6736 1447.1101 1450.4184 1451.3033 1458.9692 1461.7276 1464.9222 1477.3700 1488.4838 1492.0597 1505.9821 1533.5602 1548.3450 1549.0295 1559.2597 1566.6716 1585.4097 1601.2885 1618.0873 1621.3532 1635.0362 2932.1653 2947.1216 2954.5629 2998.7540 3015.4561 3019.7786 3077.6668 3100.7782 3110.7801 3115.1167 3133.5717 3135.2922 3141.1147 3147.0223 3155.0470 3158.7089 3166.5914 3168.8871 3170.0178 3170.5230 3178.7966</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="147">6.5781 3.9323 6.5799 6.1977 3.6207 6.0562 4.8500 2.3563 5.5957 5.9085 1.8463 3.5761 7.2710 5.1955 1.4769 2.8449 2.7832 2.6206 1.2680 4.4644 8.8618 2.6029 4.2528 4.1268 5.7154 5.1447 4.0387 4.2942 5.2724 4.9742 4.2155 2.9534 3.1176 4.0451 3.8120 5.2645 4.3766 4.6922 2.7358 3.0572 4.1206 5.8097 4.9198 4.9266 4.3718 6.8232 6.0381 6.5094 6.9136 6.1295 4.8285 3.8835 3.5183 3.8115 1.3357 3.2980 2.0413 1.5424 1.7066 1.6166 4.6384 5.0333 3.9455 1.4385 2.8292 1.4062 1.4127 1.3631 1.3520 1.5023 1.9840 2.1659 2.8825 2.7867 2.5818 1.5491 2.2357 1.5087 3.1650 1.2372 1.3072 1.3277 1.6773 1.4953 1.6759 1.5390 1.3946 2.6860 1.5404 1.9392 4.0384 2.8986 1.7330 2.0519 1.2883 4.6451 1.6311 3.2787 2.5743 4.2898 10.0801 2.1557 1.5864 3.2902 3.9735 1.2387 1.6594 2.2781 1.7215 1.2964 1.0498 1.0402 1.0456 2.4794 1.1277 1.1536 2.8304 8.2409 7.0381 6.8610 7.4441 5.9671 7.8067 9.0183 7.5883 6.4092 1.0857 1.0368 1.0391 1.0381 1.1002 1.1024 1.0968 1.0966 1.0946 1.0895 1.0876 1.0993 1.0893 1.0875 1.0970 1.0885 1.0933 1.0966 1.0928 1.0952 1.0978</array>
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               <property>
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                        y3="0.175202"
                        z3="-0.091844"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.863672"
                        y3="-0.298253"
                        z3="-0.126169"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.145681"
                        y3="-0.925305"
                        z3="-0.8237"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.796008"
                        y3="1.030026"
                        z3="0.625096"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.76111"
                        y3="-1.146935"
                        z3="-0.833725"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.417837"
                        y3="0.794283"
                        z3="0.604089"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.426786"
                        y3="-0.551547"
                        z3="-0.163957"/>
                  <atom elementType="C"
                        id="a29"
                        x3="9.98659"
                        y3="-0.479179"
                        z3="-0.812281"/>
                  <atom elementType="C"
                        id="a30"
                        x3="9.625455"
                        y3="1.546893"
                        z3="0.678902"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.680973"
                        y3="0.208457"
                        z3="2.307389"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.344257"
                        y3="-0.741403"
                        z3="-1.910017"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.745133"
                        y3="2.428862"
                        z3="-1.045098"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.253744"
                        y3="-2.612137"
                        z3="1.812421"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.060715"
                        y3="-3.092553"
                        z3="0.116621"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.444451"
                        y3="-3.737075"
                        z3="1.072446"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.644303"
                        y3="-2.041135"
                        z3="0.26957"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.826063"
                        y3="0.490396"
                        z3="2.439003"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.144315"
                        y3="-0.462625"
                        z3="-1.784014"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-9.19425"
                        y3="-0.183769"
                        z3="-0.453005"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.795826"
                        y3="-1.603403"
                        z3="-1.382848"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.178741"
                        y3="1.879262"
                        z3="1.197877"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.360382"
                        y3="-1.996325"
                        z3="-1.402478"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.730248"
                        y3="1.44799"
                        z3="1.15105"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.10754"
                        y3="-1.424466"
                        z3="-0.775348"/>
                  <atom elementType="H"
                        id="a46"
                        x3="11.023106"
                        y3="-0.130847"
                        z3="-0.684411"/>
                  <atom elementType="H"
                        id="a47"
                        x3="9.761168"
                        y3="-0.487689"
                        z3="-1.897632"/>
                  <atom elementType="H"
                        id="a48"
                        x3="9.929219"
                        y3="-1.522575"
                        z3="-0.441988"/>
                  <atom elementType="H"
                        id="a49"
                        x3="9.39849"
                        y3="1.469597"
                        z3="1.76106"/>
                  <atom elementType="H"
                        id="a50"
                        x3="9.225081"
                        y3="2.513277"
                        z3="0.31271"/>
                  <atom elementType="H"
                        id="a51"
                        x3="10.720136"
                        y3="1.568614"
                        z3="0.563247"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">440.18699999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H21BrN4O/c1-16-27-23-13-6-18(25)14-22(23)24(30)29(16)21-11-7-19(8-12-21)26-15-17-4-9-20(10-5-17)28(2)3/h4-15H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,29,30,26,27,21,18,19,24,25,12,13,16,14,28,9,23,20,17,22,8,7,11,10,1,6,4,5,3,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2,30.1/rA:51BrO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s4;s2s3s7;s4s7;s8;s8;s7;s9;s11;s6;s12s17;s13s17;s1s14;s16s20;s5;;s22;s22;s23s24;s23s25;s6s23;s5;s5;s12;s13;s14;s15;s15;s15;s16;s18;s19;s21;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
